1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine

C18H27ClN6 — CID 1433955

IUPAC1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(C)CC1
InChIInChI=1S/C18H27ClN6/c1-5-18(2,3)25-17(20-21-22-25)16(14-6-8-15(19)9-7-14)24-12-10-23(4)11-13-24/h6-9,16H,5,10-13H2,1-4H3/t16-/m1/s1
InChIKeyGVHBAMOZUBPHBK-MRXNPFEDSA-N
MW362.91 g/mol
LogP2.81
Rot. Bonds5

About 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine

1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 1433955) has the molecular formula C18H27ClN6 and a molecular weight of 362.91 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID1433955
Molecular FormulaC18H27ClN6
Molecular Weight362.91 g/mol
Exact Mass362.20
IUPAC Name1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(C)CC1
InChIInChI=1S/C18H27ClN6/c1-5-18(2,3)25-17(20-21-22-25)16(14-6-8-15(19)9-7-14)24-12-10-23(4)11-13-24/h6-9,16H,5,10-13H2,1-4H3/t16-/m1/s1
InChIKeyGVHBAMOZUBPHBK-MRXNPFEDSA-N
XLogP2.81
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine
CID 3201741
4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]phenol
CID 43811951
1-[(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209139
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
1-[(R)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448688
1-[(S)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448690
1-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 44753204
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperidin-4-ol
CID 1432259
1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine;hydrochloride
CID 171668058
1-benzyl-4-[(R)-(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 51625627
1-methyl-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazine
CID 3209053
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1159047

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine (CID 1433955) is 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine is CCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(C)CC1.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is GVHBAMOZUBPHBK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27ClN6/c1-5-18(2,3)25-17(20-21-22-25)16(14-6-8-15(19)9-7-14)24-12-10-23(4)11-13-24/h6-9,16H,5,10-13H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 362.91 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 1433955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).